(6-acetylbenzotriazol-1-yl) acetate

C10H9N3O3 — CID 163253739

IUPAC(6-acetylbenzotriazol-1-yl) acetate
SMILESCC(=O)On1nnc2ccc(C(C)=O)cc21
InChIInChI=1S/C10H9N3O3/c1-6(14)8-3-4-9-10(5-8)13(12-11-9)16-7(2)15/h3-5H,1-2H3
InChIKeyYYTNIRVJKMHTRA-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.61
Rot. Bonds2

About (6-acetylbenzotriazol-1-yl) acetate

(6-acetylbenzotriazol-1-yl) acetate (PubChem CID 163253739) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is (6-acetylbenzotriazol-1-yl) acetate.

Molecular Properties

Compound Name(6-acetylbenzotriazol-1-yl) acetate
PubChem CID163253739
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name(6-acetylbenzotriazol-1-yl) acetate
SMILESCC(=O)On1nnc2ccc(C(C)=O)cc21
InChIInChI=1S/C10H9N3O3/c1-6(14)8-3-4-9-10(5-8)13(12-11-9)16-7(2)15/h3-5H,1-2H3
InChIKeyYYTNIRVJKMHTRA-UHFFFAOYSA-N
XLogP0.61
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopropylbenzotriazol-5-yl)ethanone
CID 83880884
1-(2-methylbenzotriazol-5-yl)ethanone
CID 84750928
(2R)-N-(4-acetylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxypropanamide
CID 41095144
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
CID 59303850
CID 59303850
triazolo[4,5-b]pyridin-3-yl acetate
CID 18737155
ethyl 5-acetylbenzotriazole-2-carboxylate
CID 21059177
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
(6-aminobenzotriazol-1-yl) 2-trimethylsilylethyl carbonate
CID 140845960
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021
1-(3-cyclopropylbenzimidazol-5-yl)ethanone
CID 83880677
N-(3-hydroxybenzotriazol-5-yl)acetamide
CID 57317283

Frequently Asked Questions

What is the IUPAC name of (6-acetylbenzotriazol-1-yl) acetate?
The IUPAC name of (6-acetylbenzotriazol-1-yl) acetate (CID 163253739) is (6-acetylbenzotriazol-1-yl) acetate.
What is the SMILES notation for (6-acetylbenzotriazol-1-yl) acetate?
The canonical SMILES for (6-acetylbenzotriazol-1-yl) acetate is CC(=O)On1nnc2ccc(C(C)=O)cc21.
What is the InChIKey of (6-acetylbenzotriazol-1-yl) acetate?
The InChIKey is YYTNIRVJKMHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-6(14)8-3-4-9-10(5-8)13(12-11-9)16-7(2)15/h3-5H,1-2H3.
What are the key properties of (6-acetylbenzotriazol-1-yl) acetate?
(6-acetylbenzotriazol-1-yl) acetate has a molecular weight of 219.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetylbenzotriazol-1-yl) acetate is sourced from PubChem (CID 163253739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).